methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate

C18H30O2 — CID 23331223

IUPACmethyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate
SMILESCOC(=O)CCC1=CC(C(C)(C)C)CC(C(C)(C)C)=C1
InChIInChI=1S/C18H30O2/c1-17(2,3)14-10-13(8-9-16(19)20-7)11-15(12-14)18(4,5)6/h10-11,14H,8-9,12H2,1-7H3
InChIKeyGIENUFXIVHUHCH-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.90
Rot. Bonds3

About methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate

methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate (PubChem CID 23331223) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate
PubChem CID23331223
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namemethyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate
SMILESCOC(=O)CCC1=CC(C(C)(C)C)CC(C(C)(C)C)=C1
InChIInChI=1S/C18H30O2/c1-17(2,3)14-10-13(8-9-16(19)20-7)11-15(12-14)18(4,5)6/h10-11,14H,8-9,12H2,1-7H3
InChIKeyGIENUFXIVHUHCH-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate?
The IUPAC name of methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate (CID 23331223) is methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate?
The canonical SMILES for methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate is COC(=O)CCC1=CC(C(C)(C)C)CC(C(C)(C)C)=C1.
What is the InChIKey of methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate?
The InChIKey is GIENUFXIVHUHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-17(2,3)14-10-13(8-9-16(19)20-7)11-15(12-14)18(4,5)6/h10-11,14H,8-9,12H2,1-7H3.
What are the key properties of methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate?
methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate has a molecular weight of 278.44 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate is sourced from PubChem (CID 23331223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).